Optimised matrix multiplication with V.

src/SM_Standard.cpp

@@ -56,6 +56,7 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 #ifdef DEBUG1
   std::cerr << "Called SM2 with " << N_updates << " updates" << std::endl;
 #endif
+
   double C[Dim];
   double D[Dim];
 
@@ -118,7 +119,10 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 // Sherman Morrison, leaving zero denominators for later
 void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
          double *Updates, unsigned int *Updates_index) {
+#ifdef DEBUG1
   std::cerr << "Called SM3 with " << N_updates << " updates" << std::endl;
+#endif
+
   double C[Dim];
   double D[Dim];
 
@@ -185,7 +189,10 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
 // (SM2)
 void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
          double *Updates, unsigned int *Updates_index) {
+#ifdef DEBUG1           
   std::cerr << "Called SM4 with " << N_updates << " updates" << std::endl;
+#endif
+
   double C[Dim];
   double D[Dim];
 

src/Woodbury.cpp

@@ -22,11 +22,15 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
   std::cerr << "Called Woodbury 2x2 kernel" << std::endl;
 #endif
 
-  // Construct V from Updates_index
+  // Compute D = V.S^{-1}
-  unsigned int V[2 * Dim]; // 2 x Dim matrix stored in row-major order
+  double D[2 * Dim];
-  std::memset(V, 0, 2 * Dim * sizeof(unsigned int));
+  unsigned int row1, row2;
-  V[Updates_index[0] - 1] = 1;
+  row1 = Updates_index[0] - 1;
-  V[Dim + Updates_index[1] - 1] = 1;
+  row2 = Updates_index[1] - 1;
+  for (unsigned int i = 0; i < Dim; i++) {
+    D[i] = Slater_inv[row1 * Dim + i];
+    D[Dim + i] = Slater_inv[row2 * Dim + i];
+  }
 
   // Compute C = S_inv * U  !! NON-STANDARD MATRIX MULTIPLICATION BECAUSE 
   // OF LAYOUT OF 'Updates' !!
@@ -39,16 +43,15 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
       }
     }
   }
-
+  // matMul2(Updates, Slater_inv, C, 2, Dim, Dim);
-  // Compute D = V * S^{-1}
-  double D[2 * Dim];
-  matMul2(V, Slater_inv, D, 2, Dim, Dim);
 
   // Compute B = 1 + V * C
   double B[4];
-  matMul2(V, C, B, 2, Dim, 2);
+  B[0] = C[row1 * 2];
-  B[0] += 1;
+  B[1] = C[row1 * 2 + 1];
-  B[3] += 1;
+  B[2] = C[row2 * 2];
+  B[3] = C[row2 * 2 + 1];
+  B[0] += 1, B[3] += 1;
 
   // Compute B^{-1} with explicit formula for 2x2 inversion
   double idet = 1.0 / (B[0] * B[3] - B[1] * B[2]);
@@ -101,16 +104,17 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
   showMatrix2(Updates_index, 1, 3, "Updates_index");
 #endif
 
-  // Construct V from Updates_index
+  // Compute D = V * S^{-1}
-  unsigned int V[3 * Dim]; // 3 x Dim matrix stored in row-major order
+  double D[3 * Dim];
-  std::memset(V, 0, 3 * Dim * sizeof(unsigned int));
+  unsigned int row1, row2, row3;
-  V[Updates_index[0] - 1] = 1;
+  row1 = Updates_index[0] - 1;
-  V[Dim + Updates_index[1] - 1] = 1;
+  row2 = Updates_index[1] - 1;
-  V[2 * Dim + Updates_index[2] - 1] = 1;
+  row3 = Updates_index[2] - 1;
-
+  for (unsigned int i = 0; i < Dim; i++) {
-#ifdef DEBUG2
+    D[i] = Slater_inv[row1 * Dim + i];
-  showMatrix2(V, 3, Dim, "V");
+    D[Dim + i] = Slater_inv[row2 * Dim + i];
-#endif
+    D[2 * Dim + i] = Slater_inv[row3 * Dim + i];
+  }
 
   // Compute C = S_inv * U  !! NON-STANDARD MATRIX MULTIPLICATION BECAUSE 
   // OF LAYOUT OF 'Updates' !!
@@ -123,24 +127,28 @@ bool  WB3(double *Slater_inv, unsigned int Dim, double *Updates,
       }
     }
   }
+  // matMul2(Updates, Slater_inv, C, 2, Dim, Dim);
 
 #ifdef DEBUG2
   showMatrix2(C, Dim, 3, "C = S_inv * U");
 #endif
-  // Compute D = V * S^{-1}
-  double D[3 * Dim];
-  matMul2(V, Slater_inv, D, 3, Dim, Dim);
 
 #ifdef DEBUG2
   showMatrix2(D, 3, Dim, "D = V * S_inv");
 #endif
 
-  // Compute B = 1 + V * C
+  // Compute B = 1 + V.C
   double B[9];
-  matMul2(V, C, B, 3, Dim, 3);
+  B[0] = C[row1 * 3];
-  B[0] += 1;
+  B[1] = C[row1 * 3 + 1];
-  B[4] += 1;
+  B[2] = C[row1 * 3 + 2];
-  B[8] += 1;
+  B[3] = C[row2 * 3];
+  B[4] = C[row2 * 3 + 1];
+  B[5] = C[row2 * 3 + 2];
+  B[6] = C[row3 * 3];
+  B[7] = C[row3 * 3 + 1];
+  B[8] = C[row3 * 3 + 2];
+  B[0] += 1, B[4] += 1, B[8] += 1;
 
 #ifdef DEBUG2
   showMatrix2(B, 3, 3, "B = 1 + V * C");

tests/test_h5.cpp

@@ -7,7 +7,7 @@
 #include "Woodbury.hpp"
 #include "SMWB.hpp"
 
-// #define PERF
+#define PERF
 
 #ifdef PERF
 unsigned int repetition_number;